Room-temperature decomposition of the ethaline deep eutectic solvent
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| Main Authors: | , , , , , , , |
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| Format: | Preprint |
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2024
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| _version_ | 1866913704256208896 |
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| author | Yang, Julia H. Ooi, Amanda Whai Shin Goodwin, Zachary A. H. Xie, Yu Ding, Jingxuan Falletta, Stefano Park, Ah-Hyung Alissa Kozinsky, Boris |
| author_facet | Yang, Julia H. Ooi, Amanda Whai Shin Goodwin, Zachary A. H. Xie, Yu Ding, Jingxuan Falletta, Stefano Park, Ah-Hyung Alissa Kozinsky, Boris |
| contents | Environmentally-benign, non-toxic electrolytes with combinatorial design spaces are excellent candidates for green solvents, green leaching agents, and carbon capture sources. Here, we examine one particular green solvent, ethaline, a 2:1 molar ratio of ethylene glycol and choline chloride. Despite its touted green credentials, we find partial decomposition of ethaline into toxic chloromethane and dimethylaminoethanol at room temperature, limiting its sustainable advantage. We experimentally characterize these decomposition products and computationally develop a general, quantum chemically-accurate workflow to understand decomposition. We find that fluctuations of the hydrogen bonds bind chloride near reaction sites, initiating the reaction between choline cations and chloride anions. In summary, in the design of green solvents, we do not recommend the use of choline chloride due to its susceptibility to undergo decomposition in strongly hydrogen-bound mixtures. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2410_05498 |
| institution | arXiv |
| publishDate | 2024 |
| record_format | arxiv |
| spellingShingle | Room-temperature decomposition of the ethaline deep eutectic solvent Yang, Julia H. Ooi, Amanda Whai Shin Goodwin, Zachary A. H. Xie, Yu Ding, Jingxuan Falletta, Stefano Park, Ah-Hyung Alissa Kozinsky, Boris Chemical Physics Computational Physics Environmentally-benign, non-toxic electrolytes with combinatorial design spaces are excellent candidates for green solvents, green leaching agents, and carbon capture sources. Here, we examine one particular green solvent, ethaline, a 2:1 molar ratio of ethylene glycol and choline chloride. Despite its touted green credentials, we find partial decomposition of ethaline into toxic chloromethane and dimethylaminoethanol at room temperature, limiting its sustainable advantage. We experimentally characterize these decomposition products and computationally develop a general, quantum chemically-accurate workflow to understand decomposition. We find that fluctuations of the hydrogen bonds bind chloride near reaction sites, initiating the reaction between choline cations and chloride anions. In summary, in the design of green solvents, we do not recommend the use of choline chloride due to its susceptibility to undergo decomposition in strongly hydrogen-bound mixtures. |
| title | Room-temperature decomposition of the ethaline deep eutectic solvent |
| topic | Chemical Physics Computational Physics |
| url | https://arxiv.org/abs/2410.05498 |